Currently in progress: Difference between revisions
m (→Release of Iron-24: asdf) |
m (→Updates of ZINC-22 3D database: asdf) |
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Work in progress. When complete, results will be announced. | |||
== Release of Iron-24 == | == Release of Iron-24 == | ||
We are enumerating the Hartenfeller/Enamine/public reactions. This and the Ir database below, are the [[Enumerated database]]s enabled by the [[Chemistry | We are enumerating the Hartenfeller/Enamine/public reactions. This and the Ir database below, are the [[Enumerated database]]s enabled by the [[Chemistry Commons]] | ||
* [[Fe database]] Iron uses ChemSpace 480K BB library. | * [[Fe database]] Iron uses ChemSpace 480K BB library. | ||
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We are processing /zinc-22y/. | We are processing /zinc-22y/. | ||
* done up to | * mostly done up to H21. | ||
* | * H22, 23, 24 are in progress next month. | ||
* | * H25 and beyond: We are still on the first generation, finishing that up. When complete, we will do a delta and figure out what remains. | ||
* | |||
* | Our goal is to: | ||
* have 95% of the molecules to H24 ready to dock in 3D by August 2024. | |||
* 50% of H25 ready to dock by December 2024. | |||
* 20% of H26-29 ready by Dec 2024. | |||
We hope to be able to be at 95% of H24 from now on, perhaps only delayed by a few months of first release. | |||
We are not sure we will ever have 95% of H25 built, but we are going to try. | |||
One idea is that we find more and more H24 and below molecules, and try to get to 40 billion that way. | |||
== Refactored version of TLDR == | == Refactored version of TLDR == | ||
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== | == Informer set updates == | ||
Latest revision as of 23:43, 19 June 2024
Work in progress. When complete, results will be announced.
Release of Iron-24
We are enumerating the Hartenfeller/Enamine/public reactions. This and the Ir database below, are the Enumerated databases enabled by the Chemistry Commons
- Fe database Iron uses ChemSpace 480K BB library.
We are also enumerating, using the same reactions, the following:
Release of Iridium-24
We are enumerating the bespoke libraries (Ellman, Young, others)
Updates of ZINC-22 3D database
We are processing /zinc-22y/.
- mostly done up to H21.
- H22, 23, 24 are in progress next month.
- H25 and beyond: We are still on the first generation, finishing that up. When complete, we will do a delta and figure out what remains.
Our goal is to:
- have 95% of the molecules to H24 ready to dock in 3D by August 2024.
- 50% of H25 ready to dock by December 2024.
- 20% of H26-29 ready by Dec 2024.
We hope to be able to be at 95% of H24 from now on, perhaps only delayed by a few months of first release. We are not sure we will ever have 95% of H25 built, but we are going to try. One idea is that we find more and more H24 and below molecules, and try to get to 40 billion that way.
Refactored version of TLDR
tldr-dev.docking.org is available for testing.
Speed improvements to Cartblanche22
Informer set updates
== /zinc-22a/ Enamine in stock. Update is in progress and will appear soon. This is "the other informer set"
== /zinc-22g/ ZINC20 in stock The informer sets. This will be updated in June.